3-[(propan-2-yl)(2,2,2-trifluoroethyl)amino]propan-1-ol

• ChemBase ID: 248895
• Molecular Formular: C8H16F3NO
• Molecular Mass: 199.2139496
• Monoisotopic Mass: 199.1183988
• SMILES: C(CN(C(C)C)CCCO)(F)(F)F
• Canonical SMILES: OCCCN(C(C)C)CC(F)(F)F
• InChI: InChI=1S/C8H16F3NO/c1-7(2)12(4-3-5-13)6-8(9,10)11/h7,13H,3-6H2,1-2H3
• InChIKey: HSTDJRPSUBDESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)(2,2,2-trifluoroethyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[isopropyl(2,2,2-trifluoroethyl)amino]propan-1-ol
• Synonyms: 3-[(propan-2-yl)(2,2,2-trifluoroethyl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD16059084
• PubChem SID: 164304805
• PubChem CID: 61608211

CALCULATED PROPERTIES

• Acid pKa: 15.9333515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2842854
• LogD (pH = 7.4): 1.288453
• Log P: 1.2885064
• Molar Refractivity: 45.7633 cm^3
• Polarizability: 16.979723 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.522

Product Information

• Purity: 95%